441491
  -OEChem-05062421352D

 11 10  0     0  0  0  0  0  0999 V2000
    4.5981    0.3100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
441491

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
53.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAIABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAQAAAAACACEQACCAAAAAAIEAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-sulfinylpropane

> <PUBCHEM_IUPAC_CAS_NAME>
1-sulfinylpropane

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-sulfinylpropane

> <PUBCHEM_IUPAC_NAME>
1-sulfinylpropane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-sulfinylpropane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-sulfinylpropane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
BAZSXBOAXJLRNH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
90.01393598

> <PUBCHEM_MOLECULAR_FORMULA>
C3H6OS

> <PUBCHEM_MOLECULAR_WEIGHT>
90.15

> <PUBCHEM_REFERENCE_STANDARDIZATION>
Bypass - this structure was created from CID 441491

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=S=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC=S=O

> <PUBCHEM_CACTVS_TPSA>
18.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
90.01393598

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$